phenacyl 4-chlorobenzoate

C45H33Cl3O9 — CID 139074307

IUPACphenacyl 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/3C15H11ClO3/c3*16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h3*1-9H,10H2
InChIKeyIROVWPVWIXWWRO-UHFFFAOYSA-N
MW824.11 g/mol
LogP10.14
Rot. Bonds12

About phenacyl 4-chlorobenzoate

phenacyl 4-chlorobenzoate (PubChem CID 139074307) has the molecular formula C45H33Cl3O9 and a molecular weight of 824.11 g/mol. Its IUPAC name is phenacyl 4-chlorobenzoate.

Molecular Properties

Compound Namephenacyl 4-chlorobenzoate
PubChem CID139074307
Molecular FormulaC45H33Cl3O9
Molecular Weight824.11 g/mol
Exact Mass822.12
IUPAC Namephenacyl 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/3C15H11ClO3/c3*16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h3*1-9H,10H2
InChIKeyIROVWPVWIXWWRO-UHFFFAOYSA-N
XLogP10.14
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.11
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-chlorobenzoate?
The IUPAC name of phenacyl 4-chlorobenzoate (CID 139074307) is phenacyl 4-chlorobenzoate.
What is the SMILES notation for phenacyl 4-chlorobenzoate?
The canonical SMILES for phenacyl 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-chlorobenzoate?
The InChIKey is IROVWPVWIXWWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H11ClO3/c3*16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h3*1-9H,10H2.
What are the key properties of phenacyl 4-chlorobenzoate?
phenacyl 4-chlorobenzoate has a molecular weight of 824.11 g/mol, XLogP of 10.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-chlorobenzoate is sourced from PubChem (CID 139074307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).